GENERAL INFO

Title: 000083105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 1 O 5 P 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1558.38506800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1363 -1.3696 1.9699 6.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0624 -121.6011 -114.4487 -16.0204 0.4443 6.6319

JOB |

Energies

Energy Value Units
SCF Done: -1558.38503007 Eh
Zero-point correction 0.234612 Eh
Thermal correction to Energy 0.255410 Eh
Thermal correction to Enthalpy 0.256354 Eh
Thermal correction to Gibbs Free Energy 0.181822 Eh
Sum of electronic and zero-point Energies -1558.150418 Eh
Sum of electronic and thermal Energies -1558.129620 Eh
Sum of electronic and thermal Enthalpies -1558.128676 Eh
Sum of electronic and thermal Free Energies -1558.203208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0849 -1.9000 1.6628 6.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5557 -119.0561 -113.6716 -15.4186 0.3924 6.3319

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